2-ethyl-1,3-dithiolane-2-carbaldehyde

• ChemBase ID: 261741
• Molecular Formular: C6H10OS2
• Molecular Mass: 162.273
• Monoisotopic Mass: 162.01730694
• SMILES: C1(SCCS1)(C=O)CC
• Canonical SMILES: CCC1(SCCS1)C=O
• InChI: InChI=1S/C6H10OS2/c1-2-6(5-7)8-3-4-9-6/h5H,2-4H2,1H3
• InChIKey: UBAXKQCPVKSMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,3-dithiolane-2-carbaldehyde
• IUPAC Traditional name: 2-ethyl-1,3-dithiolane-2-carbaldehyde
• Synonyms: 2-ethyl-1,3-dithiolane-2-carbaldehyde

Database IDs

• MDL Number: MFCD12912972
• PubChem SID: 164317651
• PubChem CID: 45791882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7966299
• LogD (pH = 7.4): 1.7966299
• Log P: 1.7966299
• Molar Refractivity: 44.0846 cm^3
• Polarizability: 17.26655 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%